2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

C22H40N4O7S — CID 19997232

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C22H40N4O7S/c1-6-13(4)18(26-19(29)14(23)9-10-34-5)21(31)24-15(7-8-17(27)28)20(30)25-16(22(32)33)11-12(2)3/h12-16,18H,6-11,23H2,1-5H3,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)
InChIKeyGPYHQQVXGHRTGE-UHFFFAOYSA-N
MW504.65 g/mol
LogP0.56
Rot. Bonds17

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 19997232) has the molecular formula C22H40N4O7S and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
PubChem CID19997232
Molecular FormulaC22H40N4O7S
Molecular Weight504.65 g/mol
Exact Mass504.26
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C22H40N4O7S/c1-6-13(4)18(26-19(29)14(23)9-10-34-5)21(31)24-15(7-8-17(27)28)20(30)25-16(22(32)33)11-12(2)3/h12-16,18H,6-11,23H2,1-5H3,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)
InChIKeyGPYHQQVXGHRTGE-UHFFFAOYSA-N
XLogP0.56
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 175793852
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19997172
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18312567
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18312029
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299328
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19997707
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 19997426
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18266215
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 19997626
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18264690
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18312566
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263841

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 19997232) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is GPYHQQVXGHRTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O7S/c1-6-13(4)18(26-19(29)14(23)9-10-34-5)21(31)24-15(7-8-17(27)28)20(30)25-16(22(32)33)11-12(2)3/h12-16,18H,6-11,23H2,1-5H3,(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 504.65 g/mol, XLogP of 0.56, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19997232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).